MMsINC Database Search


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MMsINC code: MMs00244102

Type: Neutral
Formula: C₂₂H₂₅FN₄OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncc(n1CCC)-c1ccc(F)cc1

InChI:

InChI=1/C22H25FN4OS/c1-4-13-27-20(16-5-7-17(23)8-6-16)14-24-22(27)29-15-21(28)25-18-9-11-19(12-10-18)26(2)3/h5-12,14H,4,13,15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.792 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -6.64923	SlogP: 5.1624	Reactive groups: 0

Topological Properties
Globularity: 0.0102867	Sterimol/B1: 2.16835	Sterimol/B2: 2.83716	Sterimol/B3: 3.17416
Sterimol/B4: 8.25871	Sterimol/L: 23.0702

Surface and Volume Properties
Accessible surface: 711.304	Positive charged surface: 478.684	Negative charged surface: 232.62	Volume: 396.125
Hydrophobic surface: 600.72	Hydrophilic surface: 110.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.